Understanding the properties of electronically excited states is a challenging task that
becomes increasingly important for numerous applications in chemistry, molecular physics …

The developments of the open-source OpenMolcas chemistry software environment since
spring 2020 are described, with a focus on novel functionalities accessible in the stable …

We report on the findings of a blind challenge devoted to determining the frozen-core, full
configuration interaction (FCI) ground-state energy of the benzene molecule in a standard …

A series of methods (SDSCI, SDSPT2, iCI, iCIPT2, iCISCF (2), iVI, and iCAS) is introduced to
accurately describe strongly correlated systems of electrons. Born from the (restricted) static …

There has been recent interest in the deployment of ab initio density matrix renormalization
group (DMRG) computations on high performance computing platforms. Here, we introduce …

We present NECI, a state-of-the-art implementation of the Full Configuration Interaction
Quantum Monte Carlo (FCIQMC) algorithm, a method based on a stochastic application of …

We present the theory of a density matrix renormalization group (DMRG) algorithm which
can solve for both the ground and excited states of non-Hermitian transcorrelated …

In this work, we demonstrate how to efficiently compute the one-and two-body reduced
density matrices within the spin-adapted full configuration interaction quantum Monte Carlo …

We introduce and analyze various approaches for computing excited electronic states using
our recently developed adaptive configuration interaction (ACI) method [Schriber, JB and …

We present a Perspective on what the future holds for full configuration interaction (FCI)
theory, with an emphasis on conceptual rather than technical details. Upon revisiting the …